First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO₃ oxide.

The production of hydrogen (H₂) fuel through electrocatalysis is emerging as a sustainable alternative to conventional and environmentally harmful energy sources.

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS ₂ with SO ₂ , a harmful gas with implications for climate change.